Pm(SmTm6)2

Alexandria ALEX

Alex-ID: agm005803902 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula

Pm(SmTm6)2

Alex-ID

agm005803902

Elements

Sites

Space group

Cmmm (#65)

Crystal system

orthorhombic

Volume

937.36

Å³

Cell a

6.5883

Cell b

6.5883

Cell c

24.4657

α angle

83.22

β angle

96.78

γ angle

64.81

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pm(SmTm6)2

2.00 · 6.7%

4.00 · 13.3%

24.00 · 80.0%

Energy & Stability

Energy above hull

0.1203

eV/atom

Formation energy

0.1098

eV/atom

Corrected total energy

-132.4168

Raw total energy

-132.4168

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0044

DOS at Fermi level

50.4218

Total magnetisation

0.0028

μB

Additional Information

Prototype ID

AB2C12_75_spg65

Decomposition

SmTm15 Pm2Sm3Tm Tm

Computed at

2023-07-17 18:18:36.380571

Citation

Alexandria website

https://alexandria.icams.rub.de/

Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005803902).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005803902
data_agm005803902
_cell_length_a     6.58826
_cell_length_b     6.58826
_cell_length_c     24.46574
_cell_angle_alpha  83.22250
_cell_angle_beta   96.77750
_cell_angle_gamma  64.80948
_cell_volume       937.35568
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pm1 Pm 0.50030 0.99970 0.99999 1.00000
  Pm2 Pm 0.99970 0.50030 0.00001 1.00000
  Sm1 Sm 0.45994 0.04006 0.28219 1.00000
  Sm2 Sm 0.95992 0.54008 0.28190 1.00000
  Sm3 Sm 0.04006 0.45994 0.71781 1.00000
  Sm4 Sm 0.54008 0.95992 0.71810 1.00000
  Tm1 Tm 0.60386 0.39609 0.80715 1.00000
  Tm2 Tm 0.10391 0.89614 0.80715 1.00000
  Tm3 Tm 0.64577 0.85423 0.86310 1.00000
  Tm4 Tm 0.44889 0.55047 0.93229 1.00000
  Tm5 Tm 0.99620 0.00365 0.33079 1.00000
  Tm6 Tm 0.05111 0.94953 0.06771 1.00000
  Tm7 Tm 0.66716 0.33328 0.55478 1.00000
  Tm8 Tm 0.49635 0.50380 0.33079 1.00000
  Tm9 Tm 0.14549 0.35451 0.86274 1.00000
  Tm10 Tm 0.85423 0.64577 0.13690 1.00000
  Tm11 Tm 0.18081 0.31919 0.57245 1.00000
  Tm12 Tm 0.83284 0.16672 0.44522 1.00000
  Tm13 Tm 0.00365 0.99620 0.66921 1.00000
  Tm14 Tm 0.31919 0.18081 0.42755 1.00000
  Tm15 Tm 0.35451 0.14549 0.13726 1.00000
  Tm16 Tm 0.81971 0.68029 0.42765 1.00000
  Tm17 Tm 0.68029 0.81971 0.57235 1.00000
  Tm18 Tm 0.89614 0.10391 0.19285 1.00000
  Tm19 Tm 0.16672 0.83285 0.55478 1.00000
  Tm20 Tm 0.50380 0.49635 0.66921 1.00000
  Tm21 Tm 0.94953 0.05111 0.93229 1.00000
  Tm22 Tm 0.39609 0.60386 0.19285 1.00000
  Tm23 Tm 0.33328 0.66715 0.44522 1.00000
  Tm24 Tm 0.55047 0.44889 0.06771 1.00000

Get direct link